CID 475860

Chembl340116

Structural Information

Molecular Formula
C38H48N6O8S2
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=NC=CS2)O)O)OCC3=CC=C(C=C3)C4=NC=CS4
InChI
InChI=1S/C38H48N6O8S2/c1-21(2)27(33(47)39-5)43-35(49)31(51-19-23-7-11-25(12-8-23)37-41-15-17-53-37)29(45)30(46)32(36(50)44-28(22(3)4)34(48)40-6)52-20-24-9-13-26(14-10-24)38-42-16-18-54-38/h7-18,21-22,27-32,45-46H,19-20H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t27-,28-,29+,30+,31+,32+/m0/s1
InChIKey
XISQZIYLHTUXPS-VQKSECAYSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

780.2975 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.30478 265.3
[M+Na]+ 803.28672 274.2
[M-H]- 779.29022 272.4
[M+NH4]+ 798.33132 272.1
[M+K]+ 819.26066 267.2
[M+H-H2O]+ 763.29476 244.4
[M+HCOO]- 825.29570 272.5
[M+CH3COO]- 839.31135 292.0
[M+Na-2H]- 801.27217 287.9
[M]+ 780.29695 319.1
[M]- 780.29805 319.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe